| SpectraBase Spectrum ID |
G55En11TYGh |
| Name |
5-(Methylthio)-salicylic acid, o-pentafluoropropionyl-, 1,1,1-trifluoro-2-propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
426.017205276 u |
| Formula |
C14H10F8O4S |
| InChI |
InChI=1S/C14H10F8O4S/c1-6(13(17,18)19)25-10(23)8-5-7(27-2)3-4-9(8)26-11(24)12(15,16)14(20,21)22/h3-6H,1-2H3 |
| InChIKey |
AHBWMIDMGJEEMW-UHFFFAOYSA-N |
| Molecular Weight |
426.277 g/mol |
| SMILES |
C1(=CC=C(C(=C1)C(=O)OC(C(F)(F)F)C)OC(C(C(F)(F)F)(F)F)=O)SC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.825415 |
